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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL505661
CHEMBL505661
Compound Name THIDIAZURON
ChEMBL Synonyms Thidiazuron
Max Phase 0
Trade Names
Molecular Formula C9H8N4OS

Additional synonyms for CHEMBL505661 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1ccccc1)Nc2cnns2
Standard InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h ...
Download InChI
Standard InChI Key HFCYZXMHUIHAQI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL505661

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
220.3 220.0419 2.18 2 66.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.06 .24 1.8 1.8 2 15 0.81

Structural Alerts

There are no structural alerts for CHEMBL505661

Compound Cross References

ChemSpider ChemSpider:HFCYZXMHUIHAQI-UHFFFAOYSA-N
PubChem SID: 144210968 SID: 26754626

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL505661



ACToR 51707-55-2
BindingDB 50274591
Brenda 11160 19363
ChEBI 81977
ChemicalBook CB3684289
eMolecules 510273
EPA CompTox Dashboard DTXSID0032651
FDA SRS 0091WH7STF
IBM Patent System 679FC4980A9E69808B0E6CB200C3127B
KEGG Ligand C18812
Mcule MCULE-8227703755
MolPort MolPort-001-889-370
Nikkaji J11.216J
PDBe WA1
PubChem 40087
PubChem: Thomson Pharma 16411638
SureChEMBL SCHEMBL121077
ZINC ZINC000000073715

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HFCYZXMHUIHAQI-UHFFFAOYSA-N spacer
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